#!/bin/sh

#script to check all output files from a 1D-RISM calculation against their '.save' gold standards using dacdif

#expected input

usage () {
         echo "USAGE: check1d fileroot"
         echo
         echo "       fileroot:       root name for files to check.  E.g. root.xvv"
         echo
         echo "Checks rism1d output files with the suffixes .uvv, .xvv, .gvv, .cvv, .td, .exnvv,"
         echo " .nvv, .n00, .q00, .hvv, .svv and .bvv against the corresponding .save file if"
         echo "it exists." 
         exit 1
}

#deletes intermediate files if the last command exited successfully
tryclean () {
    returnCode=$1
    shift;
    if [ "$returnCode" = "0" ]; then
        while [ $# -gt 0 ]; do
            rm -f $1
            shift
        done
    fi
}

if [ $# -ne 1 ]; then
   usage
fi

#Note that different levels of precision are required for
#different. The most important is the real-space distribution of the
#sites.  At the end of the day, this is what we are trying to
#calculate.  k-space distributions are less important and have larger
#variability between compilers, even for Xvv.  The DELHV0 interpolated
#value is very sensitive to small perturbations in small k-values but
#has very little influence on subsequent 3D-RISM calculations as long
#as it is roughly correct.

#the XVV file is divided into three parts. DELHV0 values are
#relatively inexact.  Xvv values in k-space (see above) and the
#remaining values should be quite precise.

#The XVV file is divided using sed.  We use commands of the following
#structure
# /start/,/end/ {action}
#/start/ is the first line of the section and /end/ is the last (this
#is inclusive).  The action is applied only to the section. We may,
#for example, print (p) or delete (d) any lines matching a regexp.
if [ -s $1.xvv.save ]; then
   sed -n -e '/DELHV0$/,/%FLAG/{' -e '/^%FORMAT/p' -e '/^[^%]/p' -e '}' $1.xvv > $1.xvv.delhv0
   sed -n -e '/DELHV0$/,/%FLAG/{' -e '/^%FORMAT/p' -e '/^[^%]/p' -e '}' $1.xvv.save > $1.xvv.delhv0.save
   sed -n -e '/DELHV0_DT$/,/%FLAG/{' -e '/^%FORMAT/p' -e '/^[^%]/p' -e '}' $1.xvv > $1.xvv.delhv0_dT
   sed -n -e '/DELHV0_DT$/,/%FLAG/{' -e '/^%FORMAT/p' -e '/^[^%]/p' -e '}' $1.xvv.save > $1.xvv.delhv0_dT.save
   sed -n -e '/XVV$/,/%FLAG/{' -e '/^%FORMAT/p' -e '/^[^%]/p' -e '}' $1.xvv > $1.xvv.xvv
   sed -n -e '/XVV$/,/%FLAG/{' -e '/^%FORMAT/p' -e '/^[^%]/p' -e '}' $1.xvv.save > $1.xvv.xvv.save
   sed -n -e '/XVV_DT$/,/%FLAG/{' -e '/^%FORMAT/p' -e '/^[^%]/p' -e '}' $1.xvv > $1.xvv.xvv_dT
   sed -n -e '/XVV_DT$/,/%FLAG/{' -e '/^%FORMAT/p' -e '/^[^%]/p' -e '}' $1.xvv.save > $1.xvv.xvv_dT.save
   sed -e '/XVV$/,$d' -e '/XVV_DT$/,$d' -e '/^%COMMENT/d' \
       -e '/%FLAG DELHV0$/,/%FLAG/{' -e '/^%FORMAT/d' -e '/^[^%]/d' -e '/^%FLAG DELHV0$/d' -e '}'  \
       -e '/%FLAG DELHV0_DT$/,/%FLAG/{' -e '/^%FORMAT/d' -e '/^[^%]/d' -e '/^%FLAG DELHV0_DT$/d' -e '}'  $1.xvv > $1.xvv.other
   sed -e '/XVV$/,$d' -e '/XVV_DT$/,$d' -e '/^%COMMENT/d' \
       -e '/%FLAG DELHV0$/,/%FLAG/{' -e '/^%FORMAT/d' -e '/^[^%]/d' -e '/^%FLAG DELHV0$/d' -e '}'  \
       -e '/%FLAG DELHV0_DT$/,/%FLAG/{' -e '/^%FORMAT/d' -e '/^[^%]/d' -e '/^%FLAG DELHV0_DT$/d' -e '}'  $1.xvv.save > $1.xvv.other.save

   xvvReturnCode=0

   $AMBERHOME/AmberTools/test/dacdif -r 1.e-5 $1.xvv.delhv0.save $1.xvv.delhv0
   rc=$?
   xvvReturnCode=$((xvvReturnCode + $?))
   tryclean $rc $1.xvv.delhv0.save
#XBLAS for temperature derivatives is needed to get better precision
   $AMBERHOME/AmberTools/test/dacdif -r 5.e-3 $1.xvv.delhv0_dT.save $1.xvv.delhv0_dT
   rc=$?
   xvvReturnCode=$((xvvReturnCode + $?))
   tryclean $rc $1.xvv.delhv0_dT.save
   $AMBERHOME/AmberTools/test/dacdif -a 1.e-6 $1.xvv.xvv.save $1.xvv.xvv
   rc=$?
   xvvReturnCode=$((xvvReturnCode + $?))
   tryclean $rc $1.xvv.xvv.save
   $AMBERHOME/AmberTools/test/dacdif -a 1.e-6 $1.xvv.xvv_dT.save $1.xvv.xvv_dT
   rc=$?
   xvvReturnCode=$((xvvReturnCode + $?))
   tryclean $rc $1.xvv.xvv_dT.save
   #use absolute instead of relative as the rotated atom positions may
   #have round-off errors when they should be zero.  Theses absolute
   #differences are on the order of 1e-18
   $AMBERHOME/AmberTools/test/dacdif -a 1.e-8 $1.xvv.other.save $1.xvv.other
   rc=$?
   xvvReturnCode=$((xvvReturnCode + $?))
   tryclean $rc $1.xvv.other.save
   tryclean $xvvReturnCode $1.xvv
fi
#UVV should be very precise
if [ -s $1.uvv.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -r 1.e-6 $1.uvv.save $1.uvv
fi
#GVV should be very precise.  This is the most important file to
#determine the quality of results.
if [ -s $1.gvv.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -r 1.e-8 $1.gvv.save $1.gvv
fi
#the derivative goes to zero at large separations, so it is best to
#use absolute error
if [ -s $1.gvv_dT.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -a 2.e-8 $1.gvv_dT.save $1.gvv_dT
fi
#CVV is a short range function with very small values at long ranges.
#It is unrealistic to achieve low relative error for these very small numbers so
#we only use the abolute error
if [ -s $1.cvv.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -a 1.e-6 $1.cvv.save $1.cvv
fi
if [ -s $1.cvv_dT.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -a 1.e-6 $1.cvv_dT.save $1.cvv_dT
fi
#Thermodynamics may have some integration variability
if [ -s $1.td.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -r 1.e-6 $1.td.save $1.td
fi
#Thermodynamics may have some integration variability
if [ -s $1.therm.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -r 1.e-6 $1.therm.save $1.therm
fi
if [ -s $1.exnvv.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -r 1.e-6 $1.exnvv.save $1.exnvv
fi
if [ -s $1.nvv.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -r 1.e-6 $1.nvv.save $1.nvv
fi
if [ -s $1.n00.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -r 1.e-6 $1.n00.save $1.n00
fi
#Nearly equal numbers that are subtracted requires the use of absolute error
if [ -s $1.q00.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -a 1.e-7 $1.q00.save $1.q00
fi
#k-space
if [ -s $1.hvv.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -a 2.e-5 $1.hvv.save $1.hvv
fi
#k-space
if [ -s $1.hvv_dT.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -a 2.e-5 $1.hvv_dT.save $1.hvv_dT
fi
#k-space
if [ -s $1.svv.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -a 2.e-5 $1.svv.save $1.svv
fi
#the bridge function typically contains very small numbers a large distances.  
#It is unrealistic to achieve low relative error for these very small number so we only 
#use the abolute error
if [ -s $1.bvv.save ]; then
   $AMBERHOME/AmberTools/test/dacdif -a 2.e-7 $1.bvv.save $1.bvv
fi